#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200121.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200121 loop_ _publ_author_name 'Bhattacharyya, Kinkini' 'Kar, Tanusree' 'Bocelli, Gabriele' 'Righi, Lara' 'Venkateswarlu, Yenamandra' 'Reddy, V. L. Niranjan' _publ_section_title ; Fern-9(11)-en-6\a-ol--methanol (1/1) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o228 _journal_page_last o230 _journal_paper_doi 10.1107/S1600536801002215 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C30 H49 OH, C H4 O' _chemical_formula_moiety 'C30 H49 OH, C H4 O' _chemical_formula_sum 'C31 H54 O2' _chemical_formula_weight 458.74 _chemical_name_systematic ; fern-9(11)-en-6\a-ol--methanol (1/1) ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 99.42(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.505(3) _cell_length_b 8.484(2) _cell_length_c 14.616(4) _cell_measurement_reflns_used 39 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 36.7 _cell_measurement_theta_min 11.1 _cell_volume 1407.4(6) _computing_cell_refinement 'local program' _computing_data_collection 'local program (Belletti, 1992)' _computing_data_reduction 'local program' _computing_molecular_graphics 'ZORTEP (Zsolnai & Huttner, 1994)' _computing_publication_material 'SHELXL97 and PARST (Nardelli, 1983)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Cascarano et al., 1996)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Siemens AED single-crystal' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents .0323 _diffrn_reflns_av_sigmaI/netI .0278 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5337 _diffrn_reflns_theta_full 70.01 _diffrn_reflns_theta_max 70.01 _diffrn_reflns_theta_min 3.06 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .487 _exptl_absorpt_correction_T_max .95 _exptl_absorpt_correction_T_min .92 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; DIFABS (Walker & Stuart, 1983) and Gluzinski (1989) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.083 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 512 _exptl_crystal_size_max .19 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .11 _refine_diff_density_max .181 _refine_diff_density_min -.182 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .0(4) _refine_ls_extinction_coef .0116(17) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 310 _refine_ls_number_reflns 2865 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.123 _refine_ls_R_factor_all .0552 _refine_ls_R_factor_gt .0519 _refine_ls_shift/su_max .007 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.1153P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1578 _reflns_number_gt 2600 _reflns_number_total 2865 _reflns_threshold_expression I>2\s(I) _cod_data_source_file cf6036.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2200121 _cod_database_fobs_code 2200121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 -.3617(3) -.1508(5) .7496(3) .0689(9) Uani d . 1 . . C H1A -.3676 -.1309 .8140 .083 Uiso calc R 1 . . H H1B -.3653 -.0498 .7181 .083 Uiso calc R 1 . . H C2 -.4672(3) -.2504(6) .7062(3) .0830(12) Uani d . 1 . . C H2A -.4680 -.3485 .7402 .100 Uiso calc R 1 . . H H2B -.5397 -.1943 .7101 .100 Uiso calc R 1 . . H C3 -.4603(3) -.2856(6) .6053(3) .0751(9) Uani d . 1 . . C H3A -.4642 -.1871 .5712 .090 Uiso calc R 1 . . H H3B -.5280 -.3485 .5791 .090 Uiso calc R 1 . . H C4 -.3469(3) -.3740(4) .5925(2) .0568(7) Uani d . 1 . . C C5 -.2388(2) -.2754(3) .64152(17) .0465(5) Uani d . 1 . . C H5 -.2451 -.1748 .6081 .056 Uiso calc R 1 . . H C6 -.1190(2) -.3430(3) .62643(17) .0461(6) Uani d . 1 . . C H6 -.1232 -.4584 .6258 .055 Uiso calc R 1 . . H C7 -.0171(2) -.2906(3) .69980(18) .0479(6) Uani d . 1 . . C H7A .0563 -.3008 .6757 .058 Uiso calc R 1 . . H H7B -.0126 -.3579 .7539 .058 Uiso calc R 1 . . H C8 -.0336(2) -.1194(3) .72759(17) .0420(5) Uani d . 1 . . C H8 -.0511 -.0588 .6699 .050 Uiso calc R 1 . . H C9 -.1417(2) -.1077(3) .77483(18) .0476(6) Uani d . 1 . . C C10 -.2414(2) -.2283(4) .7448(2) .0509(6) Uani d . 1 . . C C11 -.1469(3) -.0013(4) .8409(2) .0584(7) Uani d . 1 . . C H11 -.2151 .0011 .8674 .070 Uiso calc R 1 . . H C12 -.0519(3) .1152(4) .87646(19) .0580(7) Uani d . 1 . . C H12A -.0135 .0830 .9377 .070 Uiso calc R 1 . . H H12B -.0872 .2178 .8822 .070 Uiso calc R 1 . . H C13 .0410(2) .1287(3) .81198(16) .0433(5) Uani d . 1 . . C C14 .0761(2) -.0419(3) .78627(16) .0417(5) Uani d . 1 . . C C15 .1790(2) -.0323(3) .73083(19) .0497(6) Uani d . 1 . . C H15A .2014 -.1384 .7162 .060 Uiso calc R 1 . . H H15B .1519 .0215 .6727 .060 Uiso calc R 1 . . H C16 .2885(2) .0538(3) .7819(2) .0511(6) Uani d . 1 . . C H16A .3212 -.0062 .8366 .061 Uiso calc R 1 . . H H16B .3476 .0589 .7417 .061 Uiso calc R 1 . . H C17 .2605(2) .2209(3) .81106(15) .0444(5) Uani d . 1 . . C C18 .1522(2) .2110(3) .86228(16) .0446(5) Uani d . 1 . . C H18 .1790 .1430 .9158 .053 Uiso calc R 1 . . H C19 .1457(3) .3761(4) .9047(2) .0566(7) Uani d . 1 . . C H19A .1085 .3722 .9596 .068 Uiso calc R 1 . . H H19B .1023 .4484 .8603 .068 Uiso calc R 1 . . H C20 .2764(3) .4250(4) .9294(2) .0601(7) Uani d . 1 . . C H20A .2990 .4339 .9961 .072 Uiso calc R 1 . . H H20B .2889 .5262 .9017 .072 Uiso calc R 1 . . H C21 .3507(2) .2958(3) .89094(18) .0482(6) Uani d . 1 . . C H21 .3674 .2154 .9394 .058 Uiso calc R 1 . . H C22 -.3514(4) -.5441(5) .6266(3) .0721(9) Uani d . 1 . . C H22A -.4111 -.6011 .5861 .108 Uiso calc R 1 . . H H22B -.3697 -.5444 .6883 .108 Uiso calc R 1 . . H H22C -.2763 -.5935 .6266 .108 Uiso calc R 1 . . H C23 -.3455(3) -.3809(6) .4869(2) .0781(11) Uani d . 1 . . C H23A -.2826 -.4484 .4751 .117 Uiso calc R 1 . . H H23B -.3338 -.2769 .4643 .117 Uiso calc R 1 . . H H23C -.4193 -.4219 .4558 .117 Uiso calc R 1 . . H C24 -.2246(3) -.3676(5) .8148(2) .0692(9) Uani d . 1 . . C H24A -.2043 -.3271 .8767 .104 Uiso calc R 1 . . H H24B -.1626 -.4350 .8012 .104 Uiso calc R 1 . . H H24C -.2965 -.4266 .8097 .104 Uiso calc R 1 . . H C25 -.0186(3) .2222(4) .7261(2) .0539(6) Uani d . 1 . . C H25A -.0136 .3330 .7395 .081 Uiso calc R 1 . . H H25B -.0998 .1918 .7111 .081 Uiso calc R 1 . . H H25C .0207 .1999 .6745 .081 Uiso calc R 1 . . H C26 .1145(3) -.1457(4) .8732(2) .0565(7) Uani d . 1 . . C H26A .1482 -.2421 .8552 .085 Uiso calc R 1 . . H H26B .0472 -.1691 .9019 .085 Uiso calc R 1 . . H H26C .1720 -.0901 .9164 .085 Uiso calc R 1 . . H C27 .2460(3) .3322(4) .7265(2) .0608(7) Uani d . 1 . . C H27A .3216 .3511 .7089 .091 Uiso calc R 1 . . H H27B .2128 .4303 .7423 .091 Uiso calc R 1 . . H H27C .1946 .2843 .6757 .091 Uiso calc R 1 . . H C28 .4705(3) .3566(4) .8728(2) .0579(7) Uani d . 1 . . C H28 .4567 .4455 .8296 .069 Uiso calc R 1 . . H C29 .5428(3) .2333(5) .8313(3) .0708(9) Uani d . 1 . . C H29A .5496 .1403 .8692 .106 Uiso calc R 1 . . H H29B .6198 .2745 .8287 .106 Uiso calc R 1 . . H H29C .5044 .2073 .7698 .106 Uiso calc R 1 . . H C30 .5420(4) .4158(6) .9631(3) .0868(13) Uani d . 1 . . C H30A .5418 .3376 1.0106 .130 Uiso calc R 1 . . H H30B .5078 .5116 .9815 .130 Uiso calc R 1 . . H H30C .6216 .4356 .9543 .130 Uiso calc R 1 . . H O1 -.09827(17) -.2879(3) .53654(13) .0531(5) Uani d . 1 . . O H1O1 -.0404 -.3328 .5228 .080 Uiso calc R 1 . . H O1S -.0913(2) .0284(3) .48765(19) .0713(6) Uani d . 1 . . O H1OS -.0946 -.0624 .5063 .107 Uiso calc R 1 . . H C1S -.2020(3) .0982(6) .4806(3) .0792(10) Uani d . 1 . . C H1CS -.2308 .0865 .5382 .119 Uiso calc R 1 . . H H2CS -.2555 .0481 .4319 .119 Uiso calc R 1 . . H H3CS -.1961 .2083 .4667 .119 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0550(15) .070(2) .087(2) -.0005(16) .0260(15) -.0120(19) C2 .0519(16) .086(3) .117(3) -.0080(17) .0305(18) -.019(2) C3 .0469(15) .081(2) .095(2) -.0022(17) .0061(14) -.001(2) C4 .0508(14) .0614(17) .0573(14) -.0064(13) .0057(11) -.0006(13) C5 .0474(12) .0419(12) .0501(12) -.0012(11) .0073(10) .0034(11) C6 .0530(13) .0348(12) .0502(12) .0011(10) .0076(10) -.0026(10) C7 .0481(12) .0399(13) .0543(13) .0073(11) .0041(10) -.0062(11) C8 .0460(12) .0373(12) .0423(11) .0063(9) .0063(9) -.0016(9) C9 .0481(12) .0476(14) .0482(12) .0039(11) .0115(10) .0011(11) C10 .0516(13) .0481(14) .0557(14) .0006(11) .0162(11) .0026(12) C11 .0574(15) .0653(19) .0567(14) .0025(14) .0214(12) -.0058(14) C12 .0629(16) .0605(17) .0540(14) .0017(14) .0192(12) -.0147(14) C13 .0547(13) .0366(12) .0386(11) .0070(10) .0076(9) -.0038(9) C14 .0484(12) .0363(12) .0400(11) .0064(10) .0060(9) .0002(9) C15 .0498(13) .0468(14) .0531(13) .0048(11) .0099(10) -.0120(11) C16 .0503(13) .0444(14) .0588(14) .0019(11) .0097(11) -.0094(12) C17 .0568(13) .0393(12) .0365(10) .0011(11) .0058(9) -.0006(10) C18 .0551(13) .0379(12) .0401(11) .0053(11) .0062(10) -.0007(10) C19 .0660(16) .0466(15) .0562(15) .0046(13) .0067(12) -.0125(13) C20 .0722(18) .0480(16) .0595(15) .0003(14) .0088(13) -.0126(13) C21 .0579(14) .0405(13) .0449(12) -.0023(12) .0047(10) -.0029(10) C22 .080(2) .0569(19) .079(2) -.0194(17) .0111(17) -.0040(17) C23 .0718(19) .101(3) .0572(16) -.025(2) -.0027(14) -.0012(18) C24 .089(2) .0635(19) .0564(16) -.0136(18) .0163(15) .0111(15) C25 .0592(14) .0413(13) .0569(14) .0096(12) -.0034(11) .0018(12) C26 .0673(16) .0434(14) .0535(15) .0005(13) -.0060(12) .0073(12) C27 .0758(18) .0571(17) .0489(14) -.0038(15) .0080(13) .0061(14) C28 .0672(16) .0490(15) .0572(15) -.0097(14) .0095(12) -.0025(13) C29 .0656(18) .064(2) .086(2) -.0092(16) .0228(16) -.0096(18) C30 .077(2) .099(3) .082(2) -.028(2) .0068(18) -.030(2) O1 .0544(10) .0558(11) .0504(9) .0038(9) .0124(7) -.0020(9) O1S .0659(12) .0654(14) .0843(15) -.0051(11) .0171(10) .0182(13) C1S .084(2) .072(2) .085(2) .009(2) .0213(18) .008(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 C10 113.7(3) ? C2 C1 H1A 108.8 ? C10 C1 H1A 108.8 ? C2 C1 H1B 108.8 ? C10 C1 H1B 108.8 ? H1A C1 H1B 107.7 ? C3 C2 C1 110.3(3) ? C3 C2 H2A 109.6 ? C1 C2 H2A 109.6 ? C3 C2 H2B 109.6 ? C1 C2 H2B 109.6 ? H2A C2 H2B 108.1 ? C2 C3 C4 113.1(3) ? C2 C3 H3A 109.0 ? C4 C3 H3A 109.0 ? C2 C3 H3B 109.0 ? C4 C3 H3B 109.0 ? H3A C3 H3B 107.8 ? C22 C4 C3 110.1(3) ? C22 C4 C23 107.2(3) ? C3 C4 C23 106.6(3) ? C22 C4 C5 114.9(3) ? C3 C4 C5 107.9(3) ? C23 C4 C5 109.8(3) ? C6 C5 C10 113.0(2) ? C6 C5 C4 113.3(2) ? C10 C5 C4 115.9(2) ? C6 C5 H5 104.3 ? C10 C5 H5 104.3 ? C4 C5 H5 104.3 ? O1 C6 C7 108.8(2) yes O1 C6 C5 107.0(2) yes C7 C6 C5 113.2(2) ? O1 C6 H6 109.2 ? C7 C6 H6 109.2 ? C5 C6 H6 109.2 ? C6 C7 C8 110.5(2) ? C6 C7 H7A 109.5 ? C8 C7 H7A 109.5 ? C6 C7 H7B 109.5 ? C8 C7 H7B 109.5 ? H7A C7 H7B 108.1 ? C9 C8 C7 109.2(2) ? C9 C8 C14 111.9(2) ? C7 C8 C14 115.1(2) ? C9 C8 H8 106.7 ? C7 C8 H8 106.7 ? C14 C8 H8 106.7 ? C11 C9 C8 120.7(2) yes C11 C9 C10 122.4(2) yes C8 C9 C10 116.9(2) yes C1 C10 C9 109.5(3) ? C1 C10 C24 108.1(3) ? C9 C10 C24 108.1(2) ? C1 C10 C5 108.1(2) ? C9 C10 C5 108.2(2) ? C24 C10 C5 114.9(3) ? C9 C11 C12 125.5(2) yes C9 C11 H11 117.2 ? C12 C11 H11 117.2 ? C11 C12 C13 112.1(2) ? C11 C12 H12A 109.2 ? C13 C12 H12A 109.2 ? C11 C12 H12B 109.2 ? C13 C12 H12B 109.2 ? H12A C12 H12B 107.9 ? C18 C13 C12 110.4(2) ? C18 C13 C25 112.3(2) yes C12 C13 C25 106.0(2) ? C18 C13 C14 107.93(19) ? C12 C13 C14 108.1(2) ? C25 C13 C14 112.2(2) ? C15 C14 C26 108.7(2) ? C15 C14 C8 110.91(19) ? C26 C14 C8 108.0(2) ? C15 C14 C13 109.1(2) ? C26 C14 C13 112.3(2) ? C8 C14 C13 107.84(19) ? C16 C15 C14 114.1(2) ? C16 C15 H15A 108.7 ? C14 C15 H15A 108.7 ? C16 C15 H15B 108.7 ? C14 C15 H15B 108.7 ? H15A C15 H15B 107.6 ? C17 C16 C15 112.5(2) ? C17 C16 H16A 109.1 ? C15 C16 H16A 109.1 ? C17 C16 H16B 109.1 ? C15 C16 H16B 109.1 ? H16A C16 H16B 107.8 ? C16 C17 C27 110.1(2) ? C16 C17 C18 107.7(2) ? C27 C17 C18 115.3(2) yes C16 C17 C21 116.1(2) ? C27 C17 C21 108.7(2) ? C18 C17 C21 98.54(18) ? C13 C18 C19 121.0(2) ? C13 C18 C17 117.7(2) ? C19 C18 C17 103.9(2) ? C13 C18 H18 104.1 ? C19 C18 H18 104.1 ? C17 C18 H18 104.1 ? C18 C19 C20 103.2(2) ? C18 C19 H19A 111.1 ? C20 C19 H19A 111.1 ? C18 C19 H19B 111.1 ? C20 C19 H19B 111.1 ? H19A C19 H19B 109.1 ? C19 C20 C21 107.4(2) ? C19 C20 H20A 110.2 ? C21 C20 H20A 110.2 ? C19 C20 H20B 110.2 ? C21 C20 H20B 110.2 ? H20A C20 H20B 108.5 ? C28 C21 C20 112.9(2) ? C28 C21 C17 120.8(2) ? C20 C21 C17 102.7(2) ? C28 C21 H21 106.5 ? C20 C21 H21 106.5 ? C17 C21 H21 106.5 ? C4 C22 H22A 109.5 ? C4 C22 H22B 109.5 ? H22A C22 H22B 109.5 ? C4 C22 H22C 109.5 ? H22A C22 H22C 109.5 ? H22B C22 H22C 109.5 ? C4 C23 H23A 109.5 ? C4 C23 H23B 109.5 ? H23A C23 H23B 109.5 ? C4 C23 H23C 109.5 ? H23A C23 H23C 109.5 ? H23B C23 H23C 109.5 ? C10 C24 H24A 109.5 ? C10 C24 H24B 109.5 ? H24A C24 H24B 109.5 ? C10 C24 H24C 109.5 ? H24A C24 H24C 109.5 ? H24B C24 H24C 109.5 ? C13 C25 H25A 109.5 ? C13 C25 H25B 109.5 ? H25A C25 H25B 109.5 ? C13 C25 H25C 109.5 ? H25A C25 H25C 109.5 ? H25B C25 H25C 109.5 ? C14 C26 H26A 109.5 ? C14 C26 H26B 109.5 ? H26A C26 H26B 109.5 ? C14 C26 H26C 109.5 ? H26A C26 H26C 109.5 ? H26B C26 H26C 109.5 ? C17 C27 H27A 109.5 ? C17 C27 H27B 109.5 ? H27A C27 H27B 109.5 ? C17 C27 H27C 109.5 ? H27A C27 H27C 109.5 ? H27B C27 H27C 109.5 ? C29 C28 C30 108.7(3) ? C29 C28 C21 113.7(3) ? C30 C28 C21 109.5(3) ? C29 C28 H28 108.3 ? C30 C28 H28 108.3 ? C21 C28 H28 108.3 ? C28 C29 H29A 109.5 ? C28 C29 H29B 109.5 ? H29A C29 H29B 109.5 ? C28 C29 H29C 109.5 ? H29A C29 H29C 109.5 ? H29B C29 H29C 109.5 ? C28 C30 H30A 109.5 ? C28 C30 H30B 109.5 ? H30A C30 H30B 109.5 ? C28 C30 H30C 109.5 ? H30A C30 H30C 109.5 ? H30B C30 H30C 109.5 ? C6 O1 H1O1 109.5 ? C1S O1S H1OS 109.5 ? O1S C1S H1CS 109.5 ? O1S C1S H2CS 109.5 ? H1CS C1S H2CS 109.5 ? O1S C1S H3CS 109.5 ? H1CS C1S H3CS 109.5 ? H2CS C1S H3CS 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.529(5) ? C1 C10 . 1.545(4) ? C1 H1A . .970 ? C1 H1B . .970 ? C2 C3 . 1.519(6) ? C2 H2A . .970 ? C2 H2B . .970 ? C3 C4 . 1.544(5) ? C3 H3A . .970 ? C3 H3B . .970 ? C4 C22 . 1.531(5) ? C4 C23 . 1.547(4) ? C4 C5 . 1.571(4) ? C5 C6 . 1.541(4) ? C5 C10 . 1.567(4) ? C5 H5 . .980 ? C6 O1 . 1.451(3) yes C6 C7 . 1.521(3) ? C6 H6 . .980 ? C7 C8 . 1.528(4) ? C7 H7A . .970 ? C7 H7B . .970 ? C8 C9 . 1.522(3) ? C8 C14 . 1.551(3) ? C8 H8 . .980 ? C9 C11 . 1.331(4) yes C9 C10 . 1.545(4) ? C10 C24 . 1.554(4) ? C11 C12 . 1.502(5) ? C11 H11 . .930 ? C12 C13 . 1.540(4) ? C12 H12A . .970 ? C12 H12B . .970 ? C13 C18 . 1.535(4) ? C13 C25 . 1.547(4) ? C13 C14 . 1.565(3) ? C14 C15 . 1.542(4) ? C14 C26 . 1.550(3) ? C15 C16 . 1.539(4) ? C15 H15A . .970 ? C15 H15B . .970 ? C16 C17 . 1.530(4) ? C16 H16A . .970 ? C16 H16B . .970 ? C17 C27 . 1.542(4) ? C17 C18 . 1.558(3) ? C17 C21 . 1.564(3) ? C18 C19 . 1.539(4) ? C18 H18 . .980 ? C19 C20 . 1.545(4) ? C19 H19A . .970 ? C19 H19B . .970 ? C20 C21 . 1.551(4) ? C20 H20A . .970 ? C20 H20B . .970 ? C21 C28 . 1.535(4) ? C21 H21 . .980 ? C22 H22A . .960 ? C22 H22B . .960 ? C22 H22C . .960 ? C23 H23A . .960 ? C23 H23B . .960 ? C23 H23C . .960 ? C24 H24A . .960 ? C24 H24B . .960 ? C24 H24C . .960 ? C25 H25A . .960 ? C25 H25B . .960 ? C25 H25C . .960 ? C26 H26A . .960 ? C26 H26B . .960 ? C26 H26C . .960 ? C27 H27A . .960 ? C27 H27B . .960 ? C27 H27C . .960 ? C28 C29 . 1.522(5) ? C28 C30 . 1.522(5) ? C28 H28 . .980 ? C29 H29A . .960 ? C29 H29B . .960 ? C29 H29C . .960 ? C30 H30A . .960 ? C30 H30B . .960 ? C30 H30C . .960 ? O1 H1O1 . .820 ? O1S C1S . 1.393(5) ? O1S H1OS . .820 ? C1S H1CS . .960 ? C1S H2CS . .960 ? C1S H3CS . .960 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C10 C1 C2 C3 -57.9(5) ? C1 C2 C3 C4 58.8(5) ? C2 C3 C4 C22 71.3(4) ? C2 C3 C4 C23 -172.7(4) ? C2 C3 C4 C5 -54.7(4) ? C22 C4 C5 C6 62.0(3) ? C3 C4 C5 C6 -174.8(3) ? C23 C4 C5 C6 -58.9(4) ? C22 C4 C5 C10 -71.1(3) ? C3 C4 C5 C10 52.2(3) ? C23 C4 C5 C10 168.0(3) ? C10 C5 C6 O1 -143.6(2) yes C4 C5 C6 O1 82.0(3) ? C10 C5 C6 C7 -23.7(3) ? C4 C5 C6 C7 -158.1(2) ? O1 C6 C7 C8 81.4(3) yes C5 C6 C7 C8 -37.5(3) ? C6 C7 C8 C9 65.3(3) ? C6 C7 C8 C14 -167.9(2) ? C7 C8 C9 C11 148.4(3) ? C14 C8 C9 C11 19.8(4) ? C7 C8 C9 C10 -29.4(3) ? C14 C8 C9 C10 -158.0(2) ? C2 C1 C10 C9 170.4(3) ? C2 C1 C10 C24 -72.1(4) ? C2 C1 C10 C5 52.8(4) ? C11 C9 C10 C1 35.6(4) ? C8 C9 C10 C1 -146.7(3) ? C11 C9 C10 C24 -81.9(4) ? C8 C9 C10 C24 95.8(3) ? C11 C9 C10 C5 153.1(3) ? C8 C9 C10 C5 -29.1(3) ? C6 C5 C10 C1 175.7(2) ? C4 C5 C10 C1 -51.1(3) ? C6 C5 C10 C9 57.2(3) ? C4 C5 C10 C9 -169.6(2) ? C6 C5 C10 C24 -63.6(3) ? C4 C5 C10 C24 69.6(3) ? C8 C9 C11 C12 -.2(5) yes C10 C9 C11 C12 177.4(3) yes C9 C11 C12 C13 14.5(5) ? C11 C12 C13 C18 -164.3(3) ? C11 C12 C13 C25 73.9(3) ? C11 C12 C13 C14 -46.5(3) ? C9 C8 C14 C15 -171.3(2) ? C7 C8 C14 C15 63.3(3) ? C9 C8 C14 C26 69.7(3) ? C7 C8 C14 C26 -55.7(3) ? C9 C8 C14 C13 -51.8(3) ? C7 C8 C14 C13 -177.3(2) ? C18 C13 C14 C15 -54.3(2) ? C12 C13 C14 C15 -173.7(2) ? C25 C13 C14 C15 69.9(3) ? C18 C13 C14 C26 66.3(3) ? C12 C13 C14 C26 -53.1(3) ? C25 C13 C14 C26 -169.5(2) ? C18 C13 C14 C8 -174.86(19) ? C12 C13 C14 C8 65.8(2) ? C25 C13 C14 C8 -50.7(3) ? C26 C14 C15 C16 -65.4(3) ? C8 C14 C15 C16 176.0(2) ? C13 C14 C15 C16 57.3(3) ? C14 C15 C16 C17 -56.3(3) ? C15 C16 C17 C27 -76.5(3) ? C15 C16 C17 C18 50.1(3) ? C15 C16 C17 C21 159.4(2) ? C12 C13 C18 C19 -56.6(3) ? C25 C13 C18 C19 61.4(3) ? C14 C13 C18 C19 -174.5(2) ? C12 C13 C18 C17 174.3(2) ? C25 C13 C18 C17 -67.7(3) ? C14 C13 C18 C17 56.4(3) ? C16 C17 C18 C13 -53.7(3) ? C27 C17 C18 C13 69.8(3) ? C21 C17 C18 C13 -174.7(2) ? C16 C17 C18 C19 169.5(2) ? C27 C17 C18 C19 -67.0(3) ? C21 C17 C18 C19 48.5(2) ? C13 C18 C19 C20 -169.1(2) ? C17 C18 C19 C20 -34.1(3) ? C18 C19 C20 C21 5.9(3) ? C19 C20 C21 C28 155.7(2) ? C19 C20 C21 C17 24.0(3) ? C16 C17 C21 C28 75.1(3) ? C27 C17 C21 C28 -49.7(3) ? C18 C17 C21 C28 -170.2(3) ? C16 C17 C21 C20 -158.1(2) ? C27 C17 C21 C20 77.1(3) ? C18 C17 C21 C20 -43.5(3) ? C20 C21 C28 C29 -177.6(3) ? C17 C21 C28 C29 -55.6(4) ? C20 C21 C28 C30 60.6(4) ? C17 C21 C28 C30 -177.4(3) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654607 2 PubChem 139064718